N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine

C36H40BrF3N14O8S2 — CID 167649760

IUPACN-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESCC(CCNS(C)(=O)=O)c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1.CS(=O)(=O)NCCC(c1ccc(Br)nc1)C(F)(F)F.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H21N7O4S.C10H12BrF3N2O2S.C8H7N5O2/c1-12(5-8-23-30(2,28)29)13-3-4-16(21-9-13)24-11-14(10-22-24)15-6-7-20-18(19)17(15)25(26)27;1-19(17,18)16-5-4-8(10(12,13)14)7-2-3-9(11)15-6-7;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h3-4,6-7,9-12,23H,5,8H2,1-2H3,(H2,19,20);2-3,6,8,16H,4-5H2,1H3;1-4H,(H2,9,10)(H,11,12)
InChIKeyQKCGKJXHECVEAS-UHFFFAOYSA-N
MW997.84 g/mol
LogP5.25
Rot. Bonds15

About N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine

N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 167649760) has the molecular formula C36H40BrF3N14O8S2 and a molecular weight of 997.84 g/mol. Its IUPAC name is N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
PubChem CID167649760
Molecular FormulaC36H40BrF3N14O8S2
Molecular Weight997.84 g/mol
Exact Mass996.17
IUPAC NameN-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESCC(CCNS(C)(=O)=O)c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1.CS(=O)(=O)NCCC(c1ccc(Br)nc1)C(F)(F)F.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H21N7O4S.C10H12BrF3N2O2S.C8H7N5O2/c1-12(5-8-23-30(2,28)29)13-3-4-16(21-9-13)24-11-14(10-22-24)15-6-7-20-18(19)17(15)25(26)27;1-19(17,18)16-5-4-8(10(12,13)14)7-2-3-9(11)15-6-7;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h3-4,6-7,9-12,23H,5,8H2,1-2H3,(H2,19,20);2-3,6,8,16H,4-5H2,1H3;1-4H,(H2,9,10)(H,11,12)
InChIKeyQKCGKJXHECVEAS-UHFFFAOYSA-N
XLogP5.25
TPSA328.72 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.84
LogP ≤ 55.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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 N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The IUPAC name of N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (CID 167649760) is N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is CC(CCNS(C)(=O)=O)c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1.CS(=O)(=O)NCCC(c1ccc(Br)nc1)C(F)(F)F.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].
What is the InChIKey of N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The InChIKey is QKCGKJXHECVEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O4S.C10H12BrF3N2O2S.C8H7N5O2/c1-12(5-8-23-30(2,28)29)13-3-4-16(21-9-13)24-11-14(10-22-24)15-6-7-20-18(19)17(15)25(26)27;1-19(17,18)16-5-4-8(10(12,13)14)7-2-3-9(11)15-6-7;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h3-4,6-7,9-12,23H,5,8H2,1-2H3,(H2,19,20);2-3,6,8,16H,4-5H2,1H3;1-4H,(H2,9,10)(H,11,12).
What are the key properties of N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 997.84 g/mol, XLogP of 5.25, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]methanesulfonamide;N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]methanesulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 167649760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).