1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea

C20H17FN4O3 — CID 42874314

IUPAC1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1c(-c2ccc3c(c2)OCO3)n[nH]c1C1CC1
InChIInChI=1S/C20H17FN4O3/c21-13-4-6-14(7-5-13)22-20(26)23-19-17(11-1-2-11)24-25-18(19)12-3-8-15-16(9-12)28-10-27-15/h3-9,11H,1-2,10H2,(H,24,25)(H2,22,23,26)
InChIKeyATTFNGUUYBZMNV-UHFFFAOYSA-N
MW380.38 g/mol
LogP4.47
Rot. Bonds4

About 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea

1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea (PubChem CID 42874314) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea
PubChem CID42874314
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1c(-c2ccc3c(c2)OCO3)n[nH]c1C1CC1
InChIInChI=1S/C20H17FN4O3/c21-13-4-6-14(7-5-13)22-20(26)23-19-17(11-1-2-11)24-25-18(19)12-3-8-15-16(9-12)28-10-27-15/h3-9,11H,1-2,10H2,(H,24,25)(H2,22,23,26)
InChIKeyATTFNGUUYBZMNV-UHFFFAOYSA-N
XLogP4.47
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42687367
1-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-3-phenylurea
CID 42874338
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
CID 10589488
N-[3-(1,3-benzodioxol-5-yl)-5-ethyl-1H-pyrazol-4-yl]-2-methylpropanamide
CID 42685984
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea
CID 47087353
1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea
CID 42874359
(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 51696692
1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea
CID 42687445
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea (CID 42874314) is 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1c(-c2ccc3c(c2)OCO3)n[nH]c1C1CC1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea?
The InChIKey is ATTFNGUUYBZMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c21-13-4-6-14(7-5-13)22-20(26)23-19-17(11-1-2-11)24-25-18(19)12-3-8-15-16(9-12)28-10-27-15/h3-9,11H,1-2,10H2,(H,24,25)(H2,22,23,26).
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea?
1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea has a molecular weight of 380.38 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 42874314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).