2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide

C12H10ClFN4O2 — CID 174600238

IUPAC2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1cc(-c2ccc(F)c(Cl)c2)[nH]c1N(N)C=O
InChIInChI=1S/C12H10ClFN4O2/c13-8-3-6(1-2-9(8)14)10-4-7(11(15)20)12(17-10)18(16)5-19/h1-5,17H,16H2,(H2,15,20)
InChIKeyTUYJDJBJDMPLAH-UHFFFAOYSA-N
MW296.69 g/mol
LogP1.41
Rot. Bonds4

About 2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide

2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide (PubChem CID 174600238) has the molecular formula C12H10ClFN4O2 and a molecular weight of 296.69 g/mol. Its IUPAC name is 2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide
PubChem CID174600238
Molecular FormulaC12H10ClFN4O2
Molecular Weight296.69 g/mol
Exact Mass296.05
IUPAC Name2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1cc(-c2ccc(F)c(Cl)c2)[nH]c1N(N)C=O
InChIInChI=1S/C12H10ClFN4O2/c13-8-3-6(1-2-9(8)14)10-4-7(11(15)20)12(17-10)18(16)5-19/h1-5,17H,16H2,(H2,15,20)
InChIKeyTUYJDJBJDMPLAH-UHFFFAOYSA-N
XLogP1.41
TPSA105.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide
CID 174684607
2-(3-chloro-4-fluorophenyl)benzene-1,3-dicarboxamide
CID 152528464
5-(3,4-difluorophenyl)-2-methyl-1H-pyrrole-3-carboxamide
CID 116828389
5-(3,4-dichlorophenyl)-2-fluorobenzamide
CID 134623243
4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 69180796
4-chloro-2-(3-chloro-4-fluorophenyl)benzoic acid
CID 53226934
(E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid
CID 116880987
5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828156
3-amino-2-(3-chloro-4-fluoroanilino)benzamide
CID 112577949
2-amino-5-(4-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxamide
CID 175262677
3-(3-chloro-4-fluorophenyl)-4-fluorobenzaldehyde
CID 115504370
5-amino-2-(3-chloro-4-fluoroanilino)pyridine-3-carboxamide
CID 61359759

Frequently Asked Questions

What is the IUPAC name of 2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide (CID 174600238) is 2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide is NC(=O)c1cc(-c2ccc(F)c(Cl)c2)[nH]c1N(N)C=O.
What is the InChIKey of 2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is TUYJDJBJDMPLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4O2/c13-8-3-6(1-2-9(8)14)10-4-7(11(15)20)12(17-10)18(16)5-19/h1-5,17H,16H2,(H2,15,20).
What are the key properties of 2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide?
2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 296.69 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(formyl)amino]-5-(3-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 174600238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).