1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea

C20H28N6O2 — CID 97443912

IUPAC1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea
SMILESC[C@H](CCn1cccn1)NC(=O)Nc1cccc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C20H28N6O2/c1-16(7-10-26-9-4-8-21-26)22-20(28)23-18-6-3-5-17(15-18)19(27)25-13-11-24(2)12-14-25/h3-6,8-9,15-16H,7,10-14H2,1-2H3,(H2,22,23,28)/t16-/m1/s1
InChIKeyQIFRDKBKDJKFRZ-MRXNPFEDSA-N
MW384.48 g/mol
LogP1.87
Rot. Bonds6

About 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea

1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea (PubChem CID 97443912) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea
PubChem CID97443912
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea
SMILESC[C@H](CCn1cccn1)NC(=O)Nc1cccc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C20H28N6O2/c1-16(7-10-26-9-4-8-21-26)22-20(28)23-18-6-3-5-17(15-18)19(27)25-13-11-24(2)12-14-25/h3-6,8-9,15-16H,7,10-14H2,1-2H3,(H2,22,23,28)/t16-/m1/s1
InChIKeyQIFRDKBKDJKFRZ-MRXNPFEDSA-N
XLogP1.87
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 45265924
1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 86796846
4-(3-methoxybenzoyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]piperazine-1-carboxamide
CID 55836464
1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 55649667
3-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157849
1-[(3-hydroxypiperidin-3-yl)methyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 74248365
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725
1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[3-(piperidine-1-carbonyl)phenyl]urea
CID 118766700
(2R)-2-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]carbamoylamino]-4-phenylbutanamide
CID 11476483
N-(3-acetamidophenyl)-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 109053601
2-chloro-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157840
1-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 94174304

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea?
The IUPAC name of 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea (CID 97443912) is 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea.
What is the SMILES notation for 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea?
The canonical SMILES for 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea is C[C@H](CCn1cccn1)NC(=O)Nc1cccc(C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea?
The InChIKey is QIFRDKBKDJKFRZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-16(7-10-26-9-4-8-21-26)22-20(28)23-18-6-3-5-17(15-18)19(27)25-13-11-24(2)12-14-25/h3-6,8-9,15-16H,7,10-14H2,1-2H3,(H2,22,23,28)/t16-/m1/s1.
What are the key properties of 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea?
1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea has a molecular weight of 384.48 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[(2R)-4-pyrazol-1-ylbutan-2-yl]urea is sourced from PubChem (CID 97443912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).