3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

C25H24N6O3 — CID 73053204

IUPAC3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Nc4nc5ccccc5o4)cc3)n2)C1
InChIInChI=1S/C25H24N6O3/c1-2-22(32)30-13-5-6-18(14-30)31-15-19(24(26)33)23(29-31)16-9-11-17(12-10-16)27-25-28-20-7-3-4-8-21(20)34-25/h2-4,7-12,15,18H,1,5-6,13-14H2,(H2,26,33)(H,27,28)/t18-/m1/s1
InChIKeyNFVBVDCGJSWHOA-GOSISDBHSA-N
MW456.51 g/mol
LogP3.88
Rot. Bonds6

About 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 73053204) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID73053204
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Nc4nc5ccccc5o4)cc3)n2)C1
InChIInChI=1S/C25H24N6O3/c1-2-22(32)30-13-5-6-18(14-30)31-15-19(24(26)33)23(29-31)16-9-11-17(12-10-16)27-25-28-20-7-3-4-8-21(20)34-25/h2-4,7-12,15,18H,1,5-6,13-14H2,(H2,26,33)(H,27,28)/t18-/m1/s1
InChIKeyNFVBVDCGJSWHOA-GOSISDBHSA-N
XLogP3.88
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 73053204) is 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Nc4nc5ccccc5o4)cc3)n2)C1.
What is the InChIKey of 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is NFVBVDCGJSWHOA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-2-22(32)30-13-5-6-18(14-30)31-15-19(24(26)33)23(29-31)16-9-11-17(12-10-16)27-25-28-20-7-3-4-8-21(20)34-25/h2-4,7-12,15,18H,1,5-6,13-14H2,(H2,26,33)(H,27,28)/t18-/m1/s1.
What are the key properties of 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 73053204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).