2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol

C31H35N3O3 — CID 42843069

IUPAC2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2OC)c1CN(CC1CC1)CC(O)c1ccccc1
InChIInChI=1S/C31H35N3O3/c1-3-27-26(21-33(20-23-18-19-23)22-28(35)24-12-6-4-7-13-24)31(34(32-27)25-14-8-5-9-15-25)37-30-17-11-10-16-29(30)36-2/h4-17,23,28,35H,3,18-22H2,1-2H3
InChIKeyPIDBBQRYORMXNQ-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.18
Rot. Bonds12

About 2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol

2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol (PubChem CID 42843069) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
PubChem CID42843069
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2OC)c1CN(CC1CC1)CC(O)c1ccccc1
InChIInChI=1S/C31H35N3O3/c1-3-27-26(21-33(20-23-18-19-23)22-28(35)24-12-6-4-7-13-24)31(34(32-27)25-14-8-5-9-15-25)37-30-17-11-10-16-29(30)36-2/h4-17,23,28,35H,3,18-22H2,1-2H3
InChIKeyPIDBBQRYORMXNQ-UHFFFAOYSA-N
XLogP6.18
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
CID 42843064
(1S)-2-[cyclopropylmethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
CID 93218332
(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93217648
(2S)-1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
CID 93224397
1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 46025642
(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93217607
1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol
CID 46029359
2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
CID 42843184
(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93217651
(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93224571
(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217859
(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93217625

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol?
The IUPAC name of 2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol (CID 42843069) is 2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol?
The canonical SMILES for 2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol is CCc1nn(-c2ccccc2)c(Oc2ccccc2OC)c1CN(CC1CC1)CC(O)c1ccccc1.
What is the InChIKey of 2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol?
The InChIKey is PIDBBQRYORMXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-3-27-26(21-33(20-23-18-19-23)22-28(35)24-12-6-4-7-13-24)31(34(32-27)25-14-8-5-9-15-25)37-30-17-11-10-16-29(30)36-2/h4-17,23,28,35H,3,18-22H2,1-2H3.
What are the key properties of 2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol?
2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol has a molecular weight of 497.64 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol is sourced from PubChem (CID 42843069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).