N-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide

C10H15FN4O — CID 134432891

IUPACN-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide
SMILESCC(C)Cc1c[nH]c(C(=O)N=C(N)N)c1F
InChIInChI=1S/C10H15FN4O/c1-5(2)3-6-4-14-8(7(6)11)9(16)15-10(12)13/h4-5,14H,3H2,1-2H3,(H4,12,13,15,16)
InChIKeyHUUUQYUPIPDOMP-UHFFFAOYSA-N
MW226.25 g/mol
LogP0.77
Rot. Bonds3

About N-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide

N-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide (PubChem CID 134432891) has the molecular formula C10H15FN4O and a molecular weight of 226.25 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide
PubChem CID134432891
Molecular FormulaC10H15FN4O
Molecular Weight226.25 g/mol
Exact Mass226.12
IUPAC NameN-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide
SMILESCC(C)Cc1c[nH]c(C(=O)N=C(N)N)c1F
InChIInChI=1S/C10H15FN4O/c1-5(2)3-6-4-14-8(7(6)11)9(16)15-10(12)13/h4-5,14H,3H2,1-2H3,(H4,12,13,15,16)
InChIKeyHUUUQYUPIPDOMP-UHFFFAOYSA-N
XLogP0.77
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide (CID 134432891) is N-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide is CC(C)Cc1c[nH]c(C(=O)N=C(N)N)c1F.
What is the InChIKey of N-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide?
The InChIKey is HUUUQYUPIPDOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN4O/c1-5(2)3-6-4-14-8(7(6)11)9(16)15-10(12)13/h4-5,14H,3H2,1-2H3,(H4,12,13,15,16).
What are the key properties of N-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide?
N-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide has a molecular weight of 226.25 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134432891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).