(2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide

C18H25N5O2 — CID 124874597

IUPAC(2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
SMILESCC(C)(C)[C@@H](NC(N)=O)C(=O)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H25N5O2/c1-18(2,3)15(22-17(19)25)16(24)20-10-9-13-11-21-23(12-13)14-7-5-4-6-8-14/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H3,19,22,25)/t15-/m0/s1
InChIKeyBZXQXCITUFTEKO-HNNXBMFYSA-N
MW343.43 g/mol
LogP1.61
Rot. Bonds6

About (2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide

(2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide (PubChem CID 124874597) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
PubChem CID124874597
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
SMILESCC(C)(C)[C@@H](NC(N)=O)C(=O)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H25N5O2/c1-18(2,3)15(22-17(19)25)16(24)20-10-9-13-11-21-23(12-13)14-7-5-4-6-8-14/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H3,19,22,25)/t15-/m0/s1
InChIKeyBZXQXCITUFTEKO-HNNXBMFYSA-N
XLogP1.61
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743
(2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 157013867
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
3-amino-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 119700606
4-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzene-1,4-dicarboxamide
CID 134000714
1-(1-hydroxy-4-methylpentan-3-yl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea
CID 111504369
2-(2-methylphenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000703
2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111039957
2-methoxy-N-[3-methyl-1-oxo-1-[2-(1-phenylpyrazol-4-yl)ethylamino]butan-2-yl]benzamide
CID 55505008
2-(2-tert-butylphenoxy)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000816
(2R)-2-amino-3-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 79012304
N-tert-butyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 47141475

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide?
The IUPAC name of (2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide (CID 124874597) is (2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide.
What is the SMILES notation for (2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide?
The canonical SMILES for (2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide is CC(C)(C)[C@@H](NC(N)=O)C(=O)NCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of (2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide?
The InChIKey is BZXQXCITUFTEKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-18(2,3)15(22-17(19)25)16(24)20-10-9-13-11-21-23(12-13)14-7-5-4-6-8-14/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H3,19,22,25)/t15-/m0/s1.
What are the key properties of (2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide?
(2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide has a molecular weight of 343.43 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide is sourced from PubChem (CID 124874597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).