N-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide

C22H25N5O2 — CID 31125709

IUPACN-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide
SMILESO=C(Cn1cc(-c2ccc(CO)cc2)cn1)Nc1ccnn1C[C@@H]1CC=CCC1
InChIInChI=1S/C22H25N5O2/c28-16-18-6-8-19(9-7-18)20-12-24-26(14-20)15-22(29)25-21-10-11-23-27(21)13-17-4-2-1-3-5-17/h1-2,6-12,14,17,28H,3-5,13,15-16H2,(H,25,29)/t17-/m1/s1
InChIKeyWECBIBTVZKRDGZ-QGZVFWFLSA-N
MW391.48 g/mol
LogP3.23
Rot. Bonds7

About N-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide

N-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide (PubChem CID 31125709) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide
PubChem CID31125709
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide
SMILESO=C(Cn1cc(-c2ccc(CO)cc2)cn1)Nc1ccnn1C[C@@H]1CC=CCC1
InChIInChI=1S/C22H25N5O2/c28-16-18-6-8-19(9-7-18)20-12-24-26(14-20)15-22(29)25-21-10-11-23-27(21)13-17-4-2-1-3-5-17/h1-2,6-12,14,17,28H,3-5,13,15-16H2,(H,25,29)/t17-/m1/s1
InChIKeyWECBIBTVZKRDGZ-QGZVFWFLSA-N
XLogP3.23
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 74245810
1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-(2-ethoxyethyl)urea
CID 97436202
3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 126433094
1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea
CID 97434923
3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-cyclopropyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 125156602
1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 72867260
1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
CID 97279563
1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-(1-pyrazin-2-ylpiperidin-4-yl)urea
CID 125179560
N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-4-hydroxy-4-pyridin-3-ylpiperidine-1-carboxamide
CID 72930262
2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide
CID 46986305
1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea
CID 118776982
1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 125176833

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide?
The IUPAC name of N-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide (CID 31125709) is N-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide is O=C(Cn1cc(-c2ccc(CO)cc2)cn1)Nc1ccnn1C[C@@H]1CC=CCC1.
What is the InChIKey of N-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide?
The InChIKey is WECBIBTVZKRDGZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N5O2/c28-16-18-6-8-19(9-7-18)20-12-24-26(14-20)15-22(29)25-21-10-11-23-27(21)13-17-4-2-1-3-5-17/h1-2,6-12,14,17,28H,3-5,13,15-16H2,(H,25,29)/t17-/m1/s1.
What are the key properties of N-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide?
N-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide has a molecular weight of 391.48 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 31125709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).