5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C27H34ClN7O3 — CID 168927590

IUPAC5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.CNc1n[nH]c(C#Cc2cc(N)c(/C(=C\N)C3CC3)cc2Cl)c1C(N)=O
InChIInChI=1S/C18H19ClN6O.C9H15NO2/c1-23-18-16(17(22)26)15(24-25-18)5-4-10-6-14(21)11(7-13(10)19)12(8-20)9-2-3-9;1-3-9(11)10-6-4-5-8(10)7-12-2/h6-9H,2-3,20-21H2,1H3,(H2,22,26)(H2,23,24,25);3,8H,1,4-7H2,2H3/b12-8-;
InChIKeyDGRYFQFSGPFQSZ-JCTPKUEWSA-N
MW540.07 g/mol
LogP2.71
Rot. Bonds7

About 5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 168927590) has the molecular formula C27H34ClN7O3 and a molecular weight of 540.07 g/mol. Its IUPAC name is 5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID168927590
Molecular FormulaC27H34ClN7O3
Molecular Weight540.07 g/mol
Exact Mass539.24
IUPAC Name5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.CNc1n[nH]c(C#Cc2cc(N)c(/C(=C\N)C3CC3)cc2Cl)c1C(N)=O
InChIInChI=1S/C18H19ClN6O.C9H15NO2/c1-23-18-16(17(22)26)15(24-25-18)5-4-10-6-14(21)11(7-13(10)19)12(8-20)9-2-3-9;1-3-9(11)10-6-4-5-8(10)7-12-2/h6-9H,2-3,20-21H2,1H3,(H2,22,26)(H2,23,24,25);3,8H,1,4-7H2,2H3/b12-8-;
InChIKeyDGRYFQFSGPFQSZ-JCTPKUEWSA-N
XLogP2.71
TPSA165.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.07
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 168927590) is 5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1COC.CNc1n[nH]c(C#Cc2cc(N)c(/C(=C\N)C3CC3)cc2Cl)c1C(N)=O.
What is the InChIKey of 5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is DGRYFQFSGPFQSZ-JCTPKUEWSA-N. The full InChI is InChI=1S/C18H19ClN6O.C9H15NO2/c1-23-18-16(17(22)26)15(24-25-18)5-4-10-6-14(21)11(7-13(10)19)12(8-20)9-2-3-9;1-3-9(11)10-6-4-5-8(10)7-12-2/h6-9H,2-3,20-21H2,1H3,(H2,22,26)(H2,23,24,25);3,8H,1,4-7H2,2H3/b12-8-;.
What are the key properties of 5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 540.07 g/mol, XLogP of 2.71, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168927590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).