1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide

C17H22ClN7O2 — CID 75473324

IUPAC1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2CC(n3cc(C(N)=O)nn3)C2)c1Cl
InChIInChI=1S/C17H22ClN7O2/c1-3-4-7-24-16(18)13(11(2)21-24)5-6-15(26)23-8-12(9-23)25-10-14(17(19)27)20-22-25/h5-6,10,12H,3-4,7-9H2,1-2H3,(H2,19,27)/b6-5+
InChIKeyKXFJPNFCXMJJPD-AATRIKPKSA-N
MW391.86 g/mol
LogP1.43
Rot. Bonds7

About 1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide

1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide (PubChem CID 75473324) has the molecular formula C17H22ClN7O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide
PubChem CID75473324
Molecular FormulaC17H22ClN7O2
Molecular Weight391.86 g/mol
Exact Mass391.15
IUPAC Name1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2CC(n3cc(C(N)=O)nn3)C2)c1Cl
InChIInChI=1S/C17H22ClN7O2/c1-3-4-7-24-16(18)13(11(2)21-24)5-6-15(26)23-8-12(9-23)25-10-14(17(19)27)20-22-25/h5-6,10,12H,3-4,7-9H2,1-2H3,(H2,19,27)/b6-5+
InChIKeyKXFJPNFCXMJJPD-AATRIKPKSA-N
XLogP1.43
TPSA111.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.43
H-Bond Donors ≤ 51
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 1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide?
The IUPAC name of 1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide (CID 75473324) is 1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide?
The canonical SMILES for 1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide is CCCCn1nc(C)c(/C=C/C(=O)N2CC(n3cc(C(N)=O)nn3)C2)c1Cl.
What is the InChIKey of 1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide?
The InChIKey is KXFJPNFCXMJJPD-AATRIKPKSA-N. The full InChI is InChI=1S/C17H22ClN7O2/c1-3-4-7-24-16(18)13(11(2)21-24)5-6-15(26)23-8-12(9-23)25-10-14(17(19)27)20-22-25/h5-6,10,12H,3-4,7-9H2,1-2H3,(H2,19,27)/b6-5+.
What are the key properties of 1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide?
1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 75473324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).