N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide

C16H26N6O2 — CID 120920170

IUPACN-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1
InChIInChI=1S/C16H26N6O2/c1-3-18-16(24)22-6-4-21(5-7-22)15(23)14-10-17-9-13(14)12-8-19-20(2)11-12/h8,11,13-14,17H,3-7,9-10H2,1-2H3,(H,18,24)/t13-,14+/m1/s1
InChIKeyXXMTTZWHGCXZGO-KGLIPLIRSA-N
MW334.42 g/mol
LogP-0.40
Rot. Bonds3

About N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide

N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide (PubChem CID 120920170) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
PubChem CID120920170
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC NameN-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1
InChIInChI=1S/C16H26N6O2/c1-3-18-16(24)22-6-4-21(5-7-22)15(23)14-10-17-9-13(14)12-8-19-20(2)11-12/h8,11,13-14,17H,3-7,9-10H2,1-2H3,(H,18,24)/t13-,14+/m1/s1
InChIKeyXXMTTZWHGCXZGO-KGLIPLIRSA-N
XLogP-0.40
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride
CID 120938793
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
(4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120921904
N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride
CID 120924825
[4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120939808
2,2-dimethyl-1-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120922162
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
[4-(4-ethylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120925190
[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939318
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
[4-(4-methylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922131
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 120933028

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide (CID 120920170) is N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide is CCNC(=O)N1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1.
What is the InChIKey of N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The InChIKey is XXMTTZWHGCXZGO-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-3-18-16(24)22-6-4-21(5-7-22)15(23)14-10-17-9-13(14)12-8-19-20(2)11-12/h8,11,13-14,17H,3-7,9-10H2,1-2H3,(H,18,24)/t13-,14+/m1/s1.
What are the key properties of N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide?
N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 334.42 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 120920170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).