N-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide

C21H29N5O3 — CID 138007190

IUPACN-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCCC(C(=O)N1C[C@@H]2C(NC(=O)c3cnn(C(C)C)c3)[C@@H]2C1)c1c(C)noc1C
InChIInChI=1S/C21H29N5O3/c1-6-15(18-12(4)24-29-13(18)5)21(28)25-9-16-17(10-25)19(16)23-20(27)14-7-22-26(8-14)11(2)3/h7-8,11,15-17,19H,6,9-10H2,1-5H3,(H,23,27)/t15?,16-,17+,19?
InChIKeyFZRMDCGJNNUZOV-RJSVMHHESA-N
MW399.50 g/mol
LogP2.45
Rot. Bonds6

About N-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide

N-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 138007190) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID138007190
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCCC(C(=O)N1C[C@@H]2C(NC(=O)c3cnn(C(C)C)c3)[C@@H]2C1)c1c(C)noc1C
InChIInChI=1S/C21H29N5O3/c1-6-15(18-12(4)24-29-13(18)5)21(28)25-9-16-17(10-25)19(16)23-20(27)14-7-22-26(8-14)11(2)3/h7-8,11,15-17,19H,6,9-10H2,1-5H3,(H,23,27)/t15?,16-,17+,19?
InChIKeyFZRMDCGJNNUZOV-RJSVMHHESA-N
XLogP2.45
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide (CID 138007190) is N-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide is CCC(C(=O)N1C[C@@H]2C(NC(=O)c3cnn(C(C)C)c3)[C@@H]2C1)c1c(C)noc1C.
What is the InChIKey of N-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is FZRMDCGJNNUZOV-RJSVMHHESA-N. The full InChI is InChI=1S/C21H29N5O3/c1-6-15(18-12(4)24-29-13(18)5)21(28)25-9-16-17(10-25)19(16)23-20(27)14-7-22-26(8-14)11(2)3/h7-8,11,15-17,19H,6,9-10H2,1-5H3,(H,23,27)/t15?,16-,17+,19?.
What are the key properties of N-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide?
N-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 138007190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).