1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea

C22H21F2N5O2 — CID 154873617

IUPAC1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCc1cc(C(=O)N2CCCC2)ccc1NC(=O)Nc1cc(-c2cccc(F)c2F)[nH]n1
InChIInChI=1S/C22H21F2N5O2/c1-13-11-14(21(30)29-9-2-3-10-29)7-8-17(13)25-22(31)26-19-12-18(27-28-19)15-5-4-6-16(23)20(15)24/h4-8,11-12H,2-3,9-10H2,1H3,(H3,25,26,27,28,31)
InChIKeyITKAIXKOPDNGRE-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.54
Rot. Bonds4

About 1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea

1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 154873617) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea
PubChem CID154873617
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCc1cc(C(=O)N2CCCC2)ccc1NC(=O)Nc1cc(-c2cccc(F)c2F)[nH]n1
InChIInChI=1S/C22H21F2N5O2/c1-13-11-14(21(30)29-9-2-3-10-29)7-8-17(13)25-22(31)26-19-12-18(27-28-19)15-5-4-6-16(23)20(15)24/h4-8,11-12H,2-3,9-10H2,1H3,(H3,25,26,27,28,31)
InChIKeyITKAIXKOPDNGRE-UHFFFAOYSA-N
XLogP4.54
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea
CID 146096249
N-[4-[[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]carbamoylamino]phenyl]-2-morpholin-4-ylacetamide
CID 167955352
6-amino-N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide
CID 166319443
N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-pyridin-2-ylpyrimidine-5-carboxamide
CID 131900400
2-cyano-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 168521757
[2-(2-fluoro-6-methoxyphenyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 56701220
N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 119759921
N-(2,4-dimethylphenyl)-3-(piperidine-1-carbonyl)benzamide
CID 109052045
1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 118764759
3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide
CID 23885173
N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-propoxybenzamide
CID 131935889
azocan-1-yl-[4-(ethylamino)-3-methylphenyl]methanone
CID 63209492

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea (CID 154873617) is 1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea is Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)Nc1cc(-c2cccc(F)c2F)[nH]n1.
What is the InChIKey of 1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea?
The InChIKey is ITKAIXKOPDNGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c1-13-11-14(21(30)29-9-2-3-10-29)7-8-17(13)25-22(31)26-19-12-18(27-28-19)15-5-4-6-16(23)20(15)24/h4-8,11-12H,2-3,9-10H2,1H3,(H3,25,26,27,28,31).
What are the key properties of 1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea?
1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 425.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 154873617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).