(1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole

C24H29F3N4O5S — CID 90107321

IUPAC(1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole
SMILESCC(C)O[C@H]1CC[C@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C19H23F3N2O3S.C5H6N2O2/c1-12(2)27-15-5-6-16(9-15)28(25,26)18-7-4-13(8-17(18)19(20,21)22)14-10-23-24(3)11-14;6-3-5(1-2-5)7-4(8)9/h4,7-8,10-12,15-16H,5-6,9H2,1-3H3;7H,1-2H2,(H,8,9)/t15-,16-;/m0./s1
InChIKeyLVAQIYNYXRBVRZ-MOGJOVFKSA-N
MW542.58 g/mol
LogP4.54
Rot. Bonds6

About (1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole

(1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole (PubChem CID 90107321) has the molecular formula C24H29F3N4O5S and a molecular weight of 542.58 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name(1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole
PubChem CID90107321
Molecular FormulaC24H29F3N4O5S
Molecular Weight542.58 g/mol
Exact Mass542.18
IUPAC Name(1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole
SMILESCC(C)O[C@H]1CC[C@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C19H23F3N2O3S.C5H6N2O2/c1-12(2)27-15-5-6-16(9-15)28(25,26)18-7-4-13(8-17(18)19(20,21)22)14-10-23-24(3)11-14;6-3-5(1-2-5)7-4(8)9/h4,7-8,10-12,15-16H,5-6,9H2,1-3H3;7H,1-2H2,(H,8,9)/t15-,16-;/m0./s1
InChIKeyLVAQIYNYXRBVRZ-MOGJOVFKSA-N
XLogP4.54
TPSA134.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of (1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole (CID 90107321) is (1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for (1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole is CC(C)O[C@H]1CC[C@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1.
What is the InChIKey of (1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is LVAQIYNYXRBVRZ-MOGJOVFKSA-N. The full InChI is InChI=1S/C19H23F3N2O3S.C5H6N2O2/c1-12(2)27-15-5-6-16(9-15)28(25,26)18-7-4-13(8-17(18)19(20,21)22)14-10-23-24(3)11-14;6-3-5(1-2-5)7-4(8)9/h4,7-8,10-12,15-16H,5-6,9H2,1-3H3;7H,1-2H2,(H,8,9)/t15-,16-;/m0./s1.
What are the key properties of (1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole?
(1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 542.58 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 90107321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).