1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea

C16H18F3N5O — CID 126440780

IUPAC1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)N[C@H]2CCNC2)cc1
InChIInChI=1S/C16H18F3N5O/c1-24-13(8-14(23-24)16(17,18)19)10-2-4-11(5-3-10)21-15(25)22-12-6-7-20-9-12/h2-5,8,12,20H,6-7,9H2,1H3,(H2,21,22,25)/t12-/m0/s1
InChIKeyMOZFBYMLBFKVDA-LBPRGKRZSA-N
MW353.35 g/mol
LogP2.59
Rot. Bonds3

About 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea

1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea (PubChem CID 126440780) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea
PubChem CID126440780
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)N[C@H]2CCNC2)cc1
InChIInChI=1S/C16H18F3N5O/c1-24-13(8-14(23-24)16(17,18)19)10-2-4-11(5-3-10)21-15(25)22-12-6-7-20-9-12/h2-5,8,12,20H,6-7,9H2,1H3,(H2,21,22,25)/t12-/m0/s1
InChIKeyMOZFBYMLBFKVDA-LBPRGKRZSA-N
XLogP2.59
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea with MolForge

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Related Compounds

1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea
CID 97453265
1-methyl-N-pyrrolidin-3-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 156608717
1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-(oxolan-2-ylmethyl)urea
CID 72922007
4-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-oxopiperazine-1-carboxamide
CID 72905696
N-(1-methylpiperidin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazole-3-carboxamide
CID 139431459
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685398
1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107172652
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea
CID 118409077
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
CID 74233216
1-(5-methylpiperidin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107585253
N-cyclopropyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477474

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea?
The IUPAC name of 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea (CID 126440780) is 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea is Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)N[C@H]2CCNC2)cc1.
What is the InChIKey of 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea?
The InChIKey is MOZFBYMLBFKVDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-24-13(8-14(23-24)16(17,18)19)10-2-4-11(5-3-10)21-15(25)22-12-6-7-20-9-12/h2-5,8,12,20H,6-7,9H2,1H3,(H2,21,22,25)/t12-/m0/s1.
What are the key properties of 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea?
1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea has a molecular weight of 353.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea is sourced from PubChem (CID 126440780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).