1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea

C19H22F2N4O2 — CID 178134713

IUPAC1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea
SMILESC[C@H](NC(=O)Nc1ccn(-c2ccc(C3(O)CC(F)(F)C3)cc2)n1)C1CC1
InChIInChI=1S/C19H22F2N4O2/c1-12(13-2-3-13)22-17(26)23-16-8-9-25(24-16)15-6-4-14(5-7-15)18(27)10-19(20,21)11-18/h4-9,12-13,27H,2-3,10-11H2,1H3,(H2,22,23,24,26)/t12-/m0/s1
InChIKeyVXTINRLXRJHKJK-LBPRGKRZSA-N
MW376.41 g/mol
LogP3.41
Rot. Bonds5

About 1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea

1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea (PubChem CID 178134713) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea
PubChem CID178134713
Molecular FormulaC19H22F2N4O2
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea
SMILESC[C@H](NC(=O)Nc1ccn(-c2ccc(C3(O)CC(F)(F)C3)cc2)n1)C1CC1
InChIInChI=1S/C19H22F2N4O2/c1-12(13-2-3-13)22-17(26)23-16-8-9-25(24-16)15-6-4-14(5-7-15)18(27)10-19(20,21)11-18/h4-9,12-13,27H,2-3,10-11H2,1H3,(H2,22,23,24,26)/t12-/m0/s1
InChIKeyVXTINRLXRJHKJK-LBPRGKRZSA-N
XLogP3.41
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea?
The IUPAC name of 1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea (CID 178134713) is 1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea?
The canonical SMILES for 1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea is C[C@H](NC(=O)Nc1ccn(-c2ccc(C3(O)CC(F)(F)C3)cc2)n1)C1CC1.
What is the InChIKey of 1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea?
The InChIKey is VXTINRLXRJHKJK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F2N4O2/c1-12(13-2-3-13)22-17(26)23-16-8-9-25(24-16)15-6-4-14(5-7-15)18(27)10-19(20,21)11-18/h4-9,12-13,27H,2-3,10-11H2,1H3,(H2,22,23,24,26)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea?
1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea has a molecular weight of 376.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclopropylethyl]-3-[1-[4-(3,3-difluoro-1-hydroxycyclobutyl)phenyl]pyrazol-3-yl]urea is sourced from PubChem (CID 178134713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).