N-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide

C21H25ClN4O — CID 154810529

IUPACN-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide
SMILESCc1cnn(C)c1C(=O)N[C@@H]1C[C@@H]2CC[C@H]1N2CC=Cc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4O/c1-14-13-23-25(2)20(14)21(27)24-18-12-17-9-10-19(18)26(17)11-3-4-15-5-7-16(22)8-6-15/h3-8,13,17-19H,9-12H2,1-2H3,(H,24,27)/t17-,18+,19+/m0/s1
InChIKeyWGLIQUZCWOTULX-IPMKNSEASA-N
MW384.91 g/mol
LogP3.43
Rot. Bonds5

About N-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide

N-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide (PubChem CID 154810529) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide
PubChem CID154810529
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC NameN-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide
SMILESCc1cnn(C)c1C(=O)N[C@@H]1C[C@@H]2CC[C@H]1N2CC=Cc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4O/c1-14-13-23-25(2)20(14)21(27)24-18-12-17-9-10-19(18)26(17)11-3-4-15-5-7-16(22)8-6-15/h3-8,13,17-19H,9-12H2,1-2H3,(H,24,27)/t17-,18+,19+/m0/s1
InChIKeyWGLIQUZCWOTULX-IPMKNSEASA-N
XLogP3.43
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide (CID 154810529) is N-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide is Cc1cnn(C)c1C(=O)N[C@@H]1C[C@@H]2CC[C@H]1N2CC=Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide?
The InChIKey is WGLIQUZCWOTULX-IPMKNSEASA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-14-13-23-25(2)20(14)21(27)24-18-12-17-9-10-19(18)26(17)11-3-4-15-5-7-16(22)8-6-15/h3-8,13,17-19H,9-12H2,1-2H3,(H,24,27)/t17-,18+,19+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide?
N-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide has a molecular weight of 384.91 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 154810529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).