1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea

C21H21F3N8O3 — CID 155730465

IUPAC1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea
SMILESNc1nccc(-c2cnn(-c3ccc(C(CCNC(=O)NC4CC4)C(F)(F)F)cn3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H21F3N8O3/c22-21(23,24)16(6-8-27-20(33)30-14-2-3-14)12-1-4-17(28-9-12)31-11-13(10-29-31)15-5-7-26-19(25)18(15)32(34)35/h1,4-5,7,9-11,14,16H,2-3,6,8H2,(H2,25,26)(H2,27,30,33)
InChIKeyJKDPWHAOUAIDKU-UHFFFAOYSA-N
MW490.45 g/mol
LogP3.32
Rot. Bonds8

About 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea

1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea (PubChem CID 155730465) has the molecular formula C21H21F3N8O3 and a molecular weight of 490.45 g/mol. Its IUPAC name is 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea
PubChem CID155730465
Molecular FormulaC21H21F3N8O3
Molecular Weight490.45 g/mol
Exact Mass490.17
IUPAC Name1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea
SMILESNc1nccc(-c2cnn(-c3ccc(C(CCNC(=O)NC4CC4)C(F)(F)F)cn3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H21F3N8O3/c22-21(23,24)16(6-8-27-20(33)30-14-2-3-14)12-1-4-17(28-9-12)31-11-13(10-29-31)15-5-7-26-19(25)18(15)32(34)35/h1,4-5,7,9-11,14,16H,2-3,6,8H2,(H2,25,26)(H2,27,30,33)
InChIKeyJKDPWHAOUAIDKU-UHFFFAOYSA-N
XLogP3.32
TPSA153.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea?
The IUPAC name of 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea (CID 155730465) is 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea?
The canonical SMILES for 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea is Nc1nccc(-c2cnn(-c3ccc(C(CCNC(=O)NC4CC4)C(F)(F)F)cn3)c2)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea?
The InChIKey is JKDPWHAOUAIDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O3/c22-21(23,24)16(6-8-27-20(33)30-14-2-3-14)12-1-4-17(28-9-12)31-11-13(10-29-31)15-5-7-26-19(25)18(15)32(34)35/h1,4-5,7,9-11,14,16H,2-3,6,8H2,(H2,25,26)(H2,27,30,33).
What are the key properties of 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea?
1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea has a molecular weight of 490.45 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea is sourced from PubChem (CID 155730465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).