3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide

C20H14BrClF3N5O2 — CID 162716008

IUPAC3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide
SMILESO=C(NC1(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C20H14BrClF3N5O2/c21-15-10-14(30(29-15)16-13(22)2-1-9-26-16)17(31)28-19(7-8-19)18(32)27-12-5-3-11(4-6-12)20(23,24)25/h1-6,9-10H,7-8H2,(H,27,32)(H,28,31)
InChIKeyHJFUSYZFKOTTAL-UHFFFAOYSA-N
MW528.72 g/mol
LogP4.60
Rot. Bonds5

About 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide

3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide (PubChem CID 162716008) has the molecular formula C20H14BrClF3N5O2 and a molecular weight of 528.72 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide
PubChem CID162716008
Molecular FormulaC20H14BrClF3N5O2
Molecular Weight528.72 g/mol
Exact Mass527.00
IUPAC Name3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide
SMILESO=C(NC1(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C20H14BrClF3N5O2/c21-15-10-14(30(29-15)16-13(22)2-1-9-26-16)17(31)28-19(7-8-19)18(32)27-12-5-3-11(4-6-12)20(23,24)25/h1-6,9-10H,7-8H2,(H,27,32)(H,28,31)
InChIKeyHJFUSYZFKOTTAL-UHFFFAOYSA-N
XLogP4.60
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.72
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide (CID 162716008) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide is O=C(NC1(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide?
The InChIKey is HJFUSYZFKOTTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClF3N5O2/c21-15-10-14(30(29-15)16-13(22)2-1-9-26-16)17(31)28-19(7-8-19)18(32)27-12-5-3-11(4-6-12)20(23,24)25/h1-6,9-10H,7-8H2,(H,27,32)(H,28,31).
What are the key properties of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide?
3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide has a molecular weight of 528.72 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide is sourced from PubChem (CID 162716008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).