1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine

C38H38BrF3N16O6 — CID 167559408

IUPAC1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESCC(NC(=O)NC1CC1)c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].O=C(NC1CC1)NC(c1ccc(Br)nc1)C(F)(F)F
InChIInChI=1S/C19H20N8O3.C11H11BrF3N3O.C8H7N5O2/c1-11(24-19(28)25-14-3-4-14)12-2-5-16(22-8-12)26-10-13(9-23-26)15-6-7-21-18(20)17(15)27(29)30;12-8-4-1-6(5-16-8)9(11(13,14)15)18-10(19)17-7-2-3-7;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h2,5-11,14H,3-4H2,1H3,(H2,20,21)(H2,24,25,28);1,4-5,7,9H,2-3H2,(H2,17,18,19);1-4H,(H2,9,10)(H,11,12)
InChIKeyDLKGCVPKVRLFGZ-UHFFFAOYSA-N
MW951.73 g/mol
LogP6.21
Rot. Bonds11

About 1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine

1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 167559408) has the molecular formula C38H38BrF3N16O6 and a molecular weight of 951.73 g/mol. Its IUPAC name is 1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
PubChem CID167559408
Molecular FormulaC38H38BrF3N16O6
Molecular Weight951.73 g/mol
Exact Mass950.23
IUPAC Name1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESCC(NC(=O)NC1CC1)c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].O=C(NC1CC1)NC(c1ccc(Br)nc1)C(F)(F)F
InChIInChI=1S/C19H20N8O3.C11H11BrF3N3O.C8H7N5O2/c1-11(24-19(28)25-14-3-4-14)12-2-5-16(22-8-12)26-10-13(9-23-26)15-6-7-21-18(20)17(15)27(29)30;12-8-4-1-6(5-16-8)9(11(13,14)15)18-10(19)17-7-2-3-7;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h2,5-11,14H,3-4H2,1H3,(H2,20,21)(H2,24,25,28);1,4-5,7,9H,2-3H2,(H2,17,18,19);1-4H,(H2,9,10)(H,11,12)
InChIKeyDLKGCVPKVRLFGZ-UHFFFAOYSA-N
XLogP6.21
TPSA318.64 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500951.73
LogP ≤ 56.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (CID 167559408) is 1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is CC(NC(=O)NC1CC1)c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].O=C(NC1CC1)NC(c1ccc(Br)nc1)C(F)(F)F.
What is the InChIKey of 1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The InChIKey is DLKGCVPKVRLFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O3.C11H11BrF3N3O.C8H7N5O2/c1-11(24-19(28)25-14-3-4-14)12-2-5-16(22-8-12)26-10-13(9-23-26)15-6-7-21-18(20)17(15)27(29)30;12-8-4-1-6(5-16-8)9(11(13,14)15)18-10(19)17-7-2-3-7;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h2,5-11,14H,3-4H2,1H3,(H2,20,21)(H2,24,25,28);1,4-5,7,9H,2-3H2,(H2,17,18,19);1-4H,(H2,9,10)(H,11,12).
What are the key properties of 1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 951.73 g/mol, XLogP of 6.21, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3-cyclopropylurea;1-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 167559408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).