1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide

C16H22N6O2 — CID 162380636

IUPAC1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn(C2CN(C(=O)/C=C/CN(C)C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H22N6O2/c1-5-12-14(15(17)24)16(18-2)22(19-12)11-9-21(10-11)13(23)7-6-8-20(3)4/h1,6-7,11,18H,8-10H2,2-4H3,(H2,17,24)/b7-6+
InChIKeyIGFDLEWKLKEYNC-VOTSOKGWSA-N
MW330.39 g/mol
LogP-0.49
Rot. Bonds6

About 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide

1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162380636) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162380636
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn(C2CN(C(=O)/C=C/CN(C)C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H22N6O2/c1-5-12-14(15(17)24)16(18-2)22(19-12)11-9-21(10-11)13(23)7-6-8-20(3)4/h1,6-7,11,18H,8-10H2,2-4H3,(H2,17,24)/b7-6+
InChIKeyIGFDLEWKLKEYNC-VOTSOKGWSA-N
XLogP-0.49
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381047
3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381411
3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381629
CID 162381863
CID 162381863
1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene
CID 162380635
3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380681
3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380690
CID 162380746
CID 162380746
3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380816
CID 162380859
CID 162380859
3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380876
1-(Azetidin-3-yl)-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381256

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide (CID 162380636) is 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide is C#Cc1nn(C2CN(C(=O)/C=C/CN(C)C)C2)c(NC)c1C(N)=O.
What is the InChIKey of 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is IGFDLEWKLKEYNC-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-5-12-14(15(17)24)16(18-2)22(19-12)11-9-21(10-11)13(23)7-6-8-20(3)4/h1,6-7,11,18H,8-10H2,2-4H3,(H2,17,24)/b7-6+.
What are the key properties of 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 330.39 g/mol, XLogP of -0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162380636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).