5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide

C20H25N5O — CID 45213875

IUPAC5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C)n(Cc2cc(C(=O)NC[C@H]3C[C@H]4C=C[C@H]3C43CC3)n[nH]2)n1
InChIInChI=1S/C20H25N5O/c1-12-7-13(2)25(24-12)11-16-9-18(23-22-16)19(26)21-10-14-8-15-3-4-17(14)20(15)5-6-20/h3-4,7,9,14-15,17H,5-6,8,10-11H2,1-2H3,(H,21,26)(H,22,23)/t14-,15-,17-/m1/s1
InChIKeyMZMDNMLGVOZUEH-BFYDXBDKSA-N
MW351.45 g/mol
LogP2.60
Rot. Bonds5

About 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide

5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide (PubChem CID 45213875) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide
PubChem CID45213875
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C)n(Cc2cc(C(=O)NC[C@H]3C[C@H]4C=C[C@H]3C43CC3)n[nH]2)n1
InChIInChI=1S/C20H25N5O/c1-12-7-13(2)25(24-12)11-16-9-18(23-22-16)19(26)21-10-14-8-15-3-4-17(14)20(15)5-6-20/h3-4,7,9,14-15,17H,5-6,8,10-11H2,1-2H3,(H,21,26)(H,22,23)/t14-,15-,17-/m1/s1
InChIKeyMZMDNMLGVOZUEH-BFYDXBDKSA-N
XLogP2.60
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide (CID 45213875) is 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide is Cc1cc(C)n(Cc2cc(C(=O)NC[C@H]3C[C@H]4C=C[C@H]3C43CC3)n[nH]2)n1.
What is the InChIKey of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is MZMDNMLGVOZUEH-BFYDXBDKSA-N. The full InChI is InChI=1S/C20H25N5O/c1-12-7-13(2)25(24-12)11-16-9-18(23-22-16)19(26)21-10-14-8-15-3-4-17(14)20(15)5-6-20/h3-4,7,9,14-15,17H,5-6,8,10-11H2,1-2H3,(H,21,26)(H,22,23)/t14-,15-,17-/m1/s1.
What are the key properties of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide?
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 45213875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).