methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate

C20H20N6O3 — CID 168548817

IUPACmethyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-n2ccc(C(=O)NC(C)C)n2)cc1
InChIInChI=1S/C20H20N6O3/c1-12(2)23-19(27)16-8-9-26(24-16)15-6-4-14(5-7-15)25-11-13(10-21)17(22)18(25)20(28)29-3/h4-9,11-12H,22H2,1-3H3,(H,23,27)
InChIKeyICEDNCIJEOEJNS-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.04
Rot. Bonds5

About methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate (PubChem CID 168548817) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate
PubChem CID168548817
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Namemethyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-n2ccc(C(=O)NC(C)C)n2)cc1
InChIInChI=1S/C20H20N6O3/c1-12(2)23-19(27)16-8-9-26(24-16)15-6-4-14(5-7-15)25-11-13(10-21)17(22)18(25)20(28)29-3/h4-9,11-12H,22H2,1-3H3,(H,23,27)
InChIKeyICEDNCIJEOEJNS-UHFFFAOYSA-N
XLogP2.04
TPSA127.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid
CID 168549355
4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid
CID 168545858
methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546648
methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546626
methyl 3-amino-4-cyano-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrole-2-carboxylate
CID 168549572
methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549359

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate (CID 168548817) is methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(-n2ccc(C(=O)NC(C)C)n2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate?
The InChIKey is ICEDNCIJEOEJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-12(2)23-19(27)16-8-9-26(24-16)15-6-4-14(5-7-15)25-11-13(10-21)17(22)18(25)20(28)29-3/h4-9,11-12H,22H2,1-3H3,(H,23,27).
What are the key properties of methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).