N-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide

C21H30N4O2 — CID 42193242

IUPACN-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C21H30N4O2/c1-14(2)11-20(26)23-19-5-8-22-25(19)17-6-9-24(10-7-17)21(27)18-13-15-3-4-16(18)12-15/h3-5,8,14-18H,6-7,9-13H2,1-2H3,(H,23,26)/t15-,16+,18-/m1/s1
InChIKeyUFHVNFKKWKGRBR-SOLBZPMBSA-N
MW370.50 g/mol
LogP3.24
Rot. Bonds5

About N-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide

N-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide (PubChem CID 42193242) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
PubChem CID42193242
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC NameN-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C21H30N4O2/c1-14(2)11-20(26)23-19-5-8-22-25(19)17-6-9-24(10-7-17)21(27)18-13-15-3-4-16(18)12-15/h3-5,8,14-18H,6-7,9-13H2,1-2H3,(H,23,26)/t15-,16+,18-/m1/s1
InChIKeyUFHVNFKKWKGRBR-SOLBZPMBSA-N
XLogP3.24
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-{1-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
CID 24818932
N-(1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
CID 24819485
N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
CID 24790288
N-(1-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
CID 24794235
N-(2-cyclopentylpyrazol-3-yl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 42906833
N-(1-{1-[2-(1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
CID 25381393
N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
CID 26405004
ethyl 4-{5-[(cyclopentylcarbonyl)amino]-1H-pyrazol-1-yl}-1,4'-bipiperidine-1'-carboxylate
CID 42213840
N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid
CID 44543677
N-[3-[(2-cyclopentylpyrazol-3-yl)amino]-3-oxopropyl]cyclopentanecarboxamide
CID 71942007
N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71979115
(1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98344581

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The IUPAC name of N-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide (CID 42193242) is N-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The canonical SMILES for N-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of N-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The InChIKey is UFHVNFKKWKGRBR-SOLBZPMBSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-14(2)11-20(26)23-19-5-8-22-25(19)17-6-9-24(10-7-17)21(27)18-13-15-3-4-16(18)12-15/h3-5,8,14-18H,6-7,9-13H2,1-2H3,(H,23,26)/t15-,16+,18-/m1/s1.
What are the key properties of N-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
N-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide has a molecular weight of 370.50 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide is sourced from PubChem (CID 42193242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).