(1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide

C20H25N3O2 — CID 99775066

IUPAC(1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCc1ccccc1-c1cc(NC(=O)C2[C@H]3CCCC[C@H]23)n(CCO)n1
InChIInChI=1S/C20H25N3O2/c1-13-6-2-3-7-14(13)17-12-18(23(22-17)10-11-24)21-20(25)19-15-8-4-5-9-16(15)19/h2-3,6-7,12,15-16,19,24H,4-5,8-11H2,1H3,(H,21,25)/t15-,16-/m0/s1
InChIKeyRQAMFBNSTVSOLV-HOTGVXAUSA-N
MW339.44 g/mol
LogP3.23
Rot. Bonds5

About (1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide

(1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 99775066) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID99775066
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCc1ccccc1-c1cc(NC(=O)C2[C@H]3CCCC[C@H]23)n(CCO)n1
InChIInChI=1S/C20H25N3O2/c1-13-6-2-3-7-14(13)17-12-18(23(22-17)10-11-24)21-20(25)19-15-8-4-5-9-16(15)19/h2-3,6-7,12,15-16,19,24H,4-5,8-11H2,1H3,(H,21,25)/t15-,16-/m0/s1
InChIKeyRQAMFBNSTVSOLV-HOTGVXAUSA-N
XLogP3.23
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]oxolane-2-carboxamide
CID 97007846
N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]-3-oxocyclobutane-1-carboxamide
CID 110004021
1-cyclopropyl-3-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]urea
CID 52875986
1-(4-hydroxycyclohexyl)-3-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]urea
CID 47090473
N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]pent-4-enamide
CID 110928314
N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]-2-propoxyacetamide
CID 110928306
N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]-3-methyl-1,2-thiazole-4-carboxamide
CID 110027521
1-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 95282305
2-[[[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]amino]methyl]phenol
CID 110928739
(1R,6S)-N-(2-methylphenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 796671
2-[5-[(2-fluorophenyl)methylamino]-3-(2-methylphenyl)pyrazol-1-yl]ethanol
CID 110924537
2-[5-(cyclopentylamino)-3-(2-methylfuran-3-yl)pyrazol-1-yl]ethanol
CID 110928779

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide (CID 99775066) is (1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide is Cc1ccccc1-c1cc(NC(=O)C2[C@H]3CCCC[C@H]23)n(CCO)n1.
What is the InChIKey of (1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is RQAMFBNSTVSOLV-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13-6-2-3-7-14(13)17-12-18(23(22-17)10-11-24)21-20(25)19-15-8-4-5-9-16(15)19/h2-3,6-7,12,15-16,19,24H,4-5,8-11H2,1H3,(H,21,25)/t15-,16-/m0/s1.
What are the key properties of (1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide?
(1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 99775066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).