1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide

C16H14N6O — CID 145143211

IUPAC1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide
SMILESC#Cc1cccc(-n2cc(Nc3ccn(C)n3)c(C(N)=O)n2)c1
InChIInChI=1S/C16H14N6O/c1-3-11-5-4-6-12(9-11)22-10-13(15(20-22)16(17)23)18-14-7-8-21(2)19-14/h1,4-10H,2H3,(H2,17,23)(H,18,19)
InChIKeyBZMJFTDTZXWICU-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.43
Rot. Bonds4

About 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide

1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide (PubChem CID 145143211) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide
PubChem CID145143211
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide
SMILESC#Cc1cccc(-n2cc(Nc3ccn(C)n3)c(C(N)=O)n2)c1
InChIInChI=1S/C16H14N6O/c1-3-11-5-4-6-12(9-11)22-10-13(15(20-22)16(17)23)18-14-7-8-21(2)19-14/h1,4-10H,2H3,(H2,17,23)(H,18,19)
InChIKeyBZMJFTDTZXWICU-UHFFFAOYSA-N
XLogP1.43
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143303
4-(ethylamino)-1-(3-ethynylphenyl)pyrazole-3-carboxamide
CID 145143409
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143357
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143114
acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143188
acetylene;4-amino-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143343
1-(3-bromophenyl)-4-(carbamoylamino)pyrazole-3-carboxamide
CID 11313329
4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide
CID 122508707
4-(carbamoylamino)-1-(3,4-dimethylphenyl)pyrazole-3-carboxamide;ethane
CID 143035629
1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide
CID 123403814
1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide
CID 162440267
1-(2,6-dichlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)amino]pyrazole-3-carboxamide
CID 162440656

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide?
The IUPAC name of 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide (CID 145143211) is 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide?
The canonical SMILES for 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide is C#Cc1cccc(-n2cc(Nc3ccn(C)n3)c(C(N)=O)n2)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide?
The InChIKey is BZMJFTDTZXWICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c1-3-11-5-4-6-12(9-11)22-10-13(15(20-22)16(17)23)18-14-7-8-21(2)19-14/h1,4-10H,2H3,(H2,17,23)(H,18,19).
What are the key properties of 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide?
1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide has a molecular weight of 306.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide is sourced from PubChem (CID 145143211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).