1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol

C26H32ClN3O2 — CID 46025504

IUPAC1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol
SMILESCCCC(O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1
InChIInChI=1S/C26H32ClN3O2/c1-3-8-23(31)17-29(16-20-13-14-20)18-25-19(2)28-30(22-10-7-9-21(27)15-22)26(25)32-24-11-5-4-6-12-24/h4-7,9-12,15,20,23,31H,3,8,13-14,16-18H2,1-2H3
InChIKeyZOOLIKCETCQRDK-UHFFFAOYSA-N
MW454.01 g/mol
LogP6.00
Rot. Bonds11

About 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol

1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol (PubChem CID 46025504) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol
PubChem CID46025504
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC Name1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol
SMILESCCCC(O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1
InChIInChI=1S/C26H32ClN3O2/c1-3-8-23(31)17-29(16-20-13-14-20)18-25-19(2)28-30(22-10-7-9-21(27)15-22)26(25)32-24-11-5-4-6-12-24/h4-7,9-12,15,20,23,31H,3,8,13-14,16-18H2,1-2H3
InChIKeyZOOLIKCETCQRDK-UHFFFAOYSA-N
XLogP6.00
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol with MolForge

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Related Compounds

(2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol
CID 93222897
(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93217334
(2R)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93220109
(2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93220108
(2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93220102
N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-(cyclopropylmethyl)-2-methoxyacetamide
CID 51068466
(2R)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93220113
(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol
CID 93217317
(2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93230799
(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93217294
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 42843178
2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
CID 42843184

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol (CID 46025504) is 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol is CCCC(O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol?
The InChIKey is ZOOLIKCETCQRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c1-3-8-23(31)17-29(16-20-13-14-20)18-25-19(2)28-30(22-10-7-9-21(27)15-22)26(25)32-24-11-5-4-6-12-24/h4-7,9-12,15,20,23,31H,3,8,13-14,16-18H2,1-2H3.
What are the key properties of 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol?
1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol has a molecular weight of 454.01 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol is sourced from PubChem (CID 46025504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).