4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide

C20H18N6O2 — CID 11406188

IUPAC4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide
SMILESN#CCCc1cccc(-c2ccc(-n3cc(NC(N)=O)c(C(N)=O)n3)cc2)c1
InChIInChI=1S/C20H18N6O2/c21-10-2-4-13-3-1-5-15(11-13)14-6-8-16(9-7-14)26-12-17(24-20(23)28)18(25-26)19(22)27/h1,3,5-9,11-12H,2,4H2,(H2,22,27)(H3,23,24,28)
InChIKeyLCGOODMXZCMCLX-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.58
Rot. Bonds6

About 4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide

4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide (PubChem CID 11406188) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide
PubChem CID11406188
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide
SMILESN#CCCc1cccc(-c2ccc(-n3cc(NC(N)=O)c(C(N)=O)n3)cc2)c1
InChIInChI=1S/C20H18N6O2/c21-10-2-4-13-3-1-5-15(11-13)14-6-8-16(9-7-14)26-12-17(24-20(23)28)18(25-26)19(22)27/h1,3,5-9,11-12H,2,4H2,(H2,22,27)(H3,23,24,28)
InChIKeyLCGOODMXZCMCLX-UHFFFAOYSA-N
XLogP2.58
TPSA139.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide (CID 11406188) is 4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide is N#CCCc1cccc(-c2ccc(-n3cc(NC(N)=O)c(C(N)=O)n3)cc2)c1.
What is the InChIKey of 4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is LCGOODMXZCMCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c21-10-2-4-13-3-1-5-15(11-13)14-6-8-16(9-7-14)26-12-17(24-20(23)28)18(25-26)19(22)27/h1,3,5-9,11-12H,2,4H2,(H2,22,27)(H3,23,24,28).
What are the key properties of 4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide?
4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 11406188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).