[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride

C27H30Cl2FN5O5S — CID 165085922

IUPAC[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cn(CC3CC3)nn2)cc1.CS(=O)(=O)Cl
InChIInChI=1S/C26H27ClFN5O3.CH3ClO2S/c1-16(36-15-18-5-8-20(35-2)9-6-18)21-11-19(28)7-10-23(21)33-24(12-25(27)30-33)26(34)22-14-32(31-29-22)13-17-3-4-17;1-5(2,3)4/h5-12,14,16-17,26,34H,3-4,13,15H2,1-2H3;1H3/t16-,26?;/m1./s1
InChIKeyVXDNQFLOQCESPN-SQAWIETMSA-N
MW626.54 g/mol
LogP5.22
Rot. Bonds10

About [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride

[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride (PubChem CID 165085922) has the molecular formula C27H30Cl2FN5O5S and a molecular weight of 626.54 g/mol. Its IUPAC name is [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride.

Molecular Properties

Compound Name[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride
PubChem CID165085922
Molecular FormulaC27H30Cl2FN5O5S
Molecular Weight626.54 g/mol
Exact Mass625.13
IUPAC Name[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cn(CC3CC3)nn2)cc1.CS(=O)(=O)Cl
InChIInChI=1S/C26H27ClFN5O3.CH3ClO2S/c1-16(36-15-18-5-8-20(35-2)9-6-18)21-11-19(28)7-10-23(21)33-24(12-25(27)30-33)26(34)22-14-32(31-29-22)13-17-3-4-17;1-5(2,3)4/h5-12,14,16-17,26,34H,3-4,13,15H2,1-2H3;1H3/t16-,26?;/m1./s1
InChIKeyVXDNQFLOQCESPN-SQAWIETMSA-N
XLogP5.22
TPSA121.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
CID 164718860
3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole
CID 164718746
1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-(1-phenylmethoxyethyl)phenyl]-3-methoxypyrazol-5-yl]methyl]triazole
CID 175413215
1-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethyl formate
CID 164719516
5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
CID 164719110
(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate
CID 165091974
(1S)-1-[1-(cyclopropylmethyl)triazol-4-yl]ethanol
CID 130567336
1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone
CID 164997644
1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154885624
5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol
CID 164995969
1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol
CID 45191246
1-(cyclobutylmethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 171783939

Frequently Asked Questions

What is the IUPAC name of [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride?
The IUPAC name of [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride (CID 165085922) is [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride.
What is the SMILES notation for [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride?
The canonical SMILES for [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cn(CC3CC3)nn2)cc1.CS(=O)(=O)Cl.
What is the InChIKey of [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride?
The InChIKey is VXDNQFLOQCESPN-SQAWIETMSA-N. The full InChI is InChI=1S/C26H27ClFN5O3.CH3ClO2S/c1-16(36-15-18-5-8-20(35-2)9-6-18)21-11-19(28)7-10-23(21)33-24(12-25(27)30-33)26(34)22-14-32(31-29-22)13-17-3-4-17;1-5(2,3)4/h5-12,14,16-17,26,34H,3-4,13,15H2,1-2H3;1H3/t16-,26?;/m1./s1.
What are the key properties of [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride?
[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride has a molecular weight of 626.54 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride is sourced from PubChem (CID 165085922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).