1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea

C22H25F3N6O — CID 163860529

IUPAC1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
SMILESCc1cccc(N2N=C(C(F)(F)F)CC2CNC(=O)Nc2ccc(N3CCCC3)nc2)c1
InChIInChI=1S/C22H25F3N6O/c1-15-5-4-6-17(11-15)31-18(12-19(29-31)22(23,24)25)14-27-21(32)28-16-7-8-20(26-13-16)30-9-2-3-10-30/h4-8,11,13,18H,2-3,9-10,12,14H2,1H3,(H2,27,28,32)
InChIKeyPCCXHAJRDSJHSJ-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.31
Rot. Bonds5

About 1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea

1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea (PubChem CID 163860529) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
PubChem CID163860529
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
SMILESCc1cccc(N2N=C(C(F)(F)F)CC2CNC(=O)Nc2ccc(N3CCCC3)nc2)c1
InChIInChI=1S/C22H25F3N6O/c1-15-5-4-6-17(11-15)31-18(12-19(29-31)22(23,24)25)14-27-21(32)28-16-7-8-20(26-13-16)30-9-2-3-10-30/h4-8,11,13,18H,2-3,9-10,12,14H2,1H3,(H2,27,28,32)
InChIKeyPCCXHAJRDSJHSJ-UHFFFAOYSA-N
XLogP4.31
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 53499736
2-amino-N-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]acetamide
CID 39181745
1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 55740451
3-methyl-N-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 113014298
N-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]oxane-4-carboxamide
CID 113014312
2-[(3-methylphenyl)carbamoylamino]-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55963988
1-[2-(dimethylamino)-2-phenylethyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 55740490
1-(1-hydroxypropan-2-yl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 47221133
1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea
CID 46053438
N-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyridin-3-amine
CID 43689504
1-[(1-phenylpyrazol-4-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 47040323
3-amino-N-(6-pyrrolidin-1-yl-3-pyridinyl)butanamide
CID 60836509

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea?
The IUPAC name of 1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea (CID 163860529) is 1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea is Cc1cccc(N2N=C(C(F)(F)F)CC2CNC(=O)Nc2ccc(N3CCCC3)nc2)c1.
What is the InChIKey of 1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea?
The InChIKey is PCCXHAJRDSJHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-15-5-4-6-17(11-15)31-18(12-19(29-31)22(23,24)25)14-27-21(32)28-16-7-8-20(26-13-16)30-9-2-3-10-30/h4-8,11,13,18H,2-3,9-10,12,14H2,1H3,(H2,27,28,32).
What are the key properties of 1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea?
1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea has a molecular weight of 446.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea is sourced from PubChem (CID 163860529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).