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

C30H33N3O2 — CID 42843184

IUPAC2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
SMILESCc1cccc(Oc2c(CN(CC3CC3)CC(O)c3ccccc3)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C30H33N3O2/c1-22-10-9-15-27(18-22)35-30-28(23(2)31-33(30)26-13-7-4-8-14-26)20-32(19-24-16-17-24)21-29(34)25-11-5-3-6-12-25/h3-15,18,24,29,34H,16-17,19-21H2,1-2H3
InChIKeyATOIVASVUXNNAO-UHFFFAOYSA-N
MW467.61 g/mol
LogP6.23
Rot. Bonds10

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

2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol (PubChem CID 42843184) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
PubChem CID42843184
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
SMILESCc1cccc(Oc2c(CN(CC3CC3)CC(O)c3ccccc3)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C30H33N3O2/c1-22-10-9-15-27(18-22)35-30-28(23(2)31-33(30)26-13-7-4-8-14-26)20-32(19-24-16-17-24)21-29(34)25-11-5-3-6-12-25/h3-15,18,24,29,34H,16-17,19-21H2,1-2H3
InChIKeyATOIVASVUXNNAO-UHFFFAOYSA-N
XLogP6.23
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-2-[cyclopropylmethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
CID 93218332
2-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
CID 42843064
2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol
CID 42844703
2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol
CID 42843264
(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
(2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93230799
N-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069135
(2S)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol
CID 93230523
1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46031946
(2R)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93220113

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol?
The IUPAC name of 2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol (CID 42843184) is 2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol?
The canonical SMILES for 2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol is Cc1cccc(Oc2c(CN(CC3CC3)CC(O)c3ccccc3)c(C)nn2-c2ccccc2)c1.
What is the InChIKey of 2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol?
The InChIKey is ATOIVASVUXNNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-22-10-9-15-27(18-22)35-30-28(23(2)31-33(30)26-13-7-4-8-14-26)20-32(19-24-16-17-24)21-29(34)25-11-5-3-6-12-25/h3-15,18,24,29,34H,16-17,19-21H2,1-2H3.
What are the key properties of 2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol?
2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol has a molecular weight of 467.61 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol is sourced from PubChem (CID 42843184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).