1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea

C17H19F3N4O — CID 42874359

IUPAC1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1c(-c2ccc(C(F)(F)F)cc2)n[nH]c1C1CC1
InChIInChI=1S/C17H19F3N4O/c1-9(2)21-16(25)22-15-13(10-3-4-10)23-24-14(15)11-5-7-12(8-6-11)17(18,19)20/h5-10H,3-4H2,1-2H3,(H,23,24)(H2,21,22,25)
InChIKeyRABCJJBMDCSBQP-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.50
Rot. Bonds4

About 1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea

1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea (PubChem CID 42874359) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is 1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea
PubChem CID42874359
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1c(-c2ccc(C(F)(F)F)cc2)n[nH]c1C1CC1
InChIInChI=1S/C17H19F3N4O/c1-9(2)21-16(25)22-15-13(10-3-4-10)23-24-14(15)11-5-7-12(8-6-11)17(18,19)20/h5-10H,3-4H2,1-2H3,(H,23,24)(H2,21,22,25)
InChIKeyRABCJJBMDCSBQP-UHFFFAOYSA-N
XLogP4.50
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea (CID 42874359) is 1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1c(-c2ccc(C(F)(F)F)cc2)n[nH]c1C1CC1.
What is the InChIKey of 1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea?
The InChIKey is RABCJJBMDCSBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-9(2)21-16(25)22-15-13(10-3-4-10)23-24-14(15)11-5-7-12(8-6-11)17(18,19)20/h5-10H,3-4H2,1-2H3,(H,23,24)(H2,21,22,25).
What are the key properties of 1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea?
1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea has a molecular weight of 352.36 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea is sourced from PubChem (CID 42874359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).